N,N-dimethyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 700618
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(N(C)C)cnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cncc(n1)N(C)C)CN1CCCC1
• InChI: InChI=1S/C19H30N8/c1-24(2)16-11-20-12-17(21-16)27-10-6-7-15(13-27)19-23-22-18(25(19)3)14-26-8-4-5-9-26/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: FAQBCFRODWCMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.52859485
• LogD (pH = 7.4): 0.8881705
• Log P: 1.0566932
• 摩尔折射率: 110.7897 cm^3
• 极化性: 40.199493 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.81
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5